Cas no 157763-88-7 (2-Benzothiazoleacetonitrile,alpha,alpha,5-trimethyl-(9CI))
157763-88-7 structure
Product Name:2-Benzothiazoleacetonitrile,alpha,alpha,5-trimethyl-(9CI)
CAS No:157763-88-7
MF:C12H12N2S
MW:216.302081108093
CID:107884
Update Time:2023-04-02
2-Benzothiazoleacetonitrile,alpha,alpha,5-trimethyl-(9CI) Chemical and Physical Properties
Names and Identifiers
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- 2-Benzothiazoleacetonitrile,a,a,5-trimethyl-
- 2-Benzothiazoleacetonitrile,alpha,alpha,5-trimethyl-(9CI)
- 2-Benzothiazoleacetonitrile, α,α,5-trimethyl-
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- Inchi： 1S/C12H12N2S/c1-8-4-5-10-9(6-8)14-11(15-10)12(2,3)7-13/h4-6H,1-3H3
- InChI Key： JGLFBASXLQWIHP-UHFFFAOYSA-N
- SMILES： C(#N)C(C)(C1=NC2=CC(C)=CC=C2S1)C
Computed Properties
- Exact Mass: 216.072
- Monoisotopic Mass: 216.072
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 15
- Rotatable Bond Count: 1
- Complexity: 291
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 64.9A^2
2-Benzothiazoleacetonitrile,alpha,alpha,5-trimethyl-(9CI) Related Literature
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Craig A. Kelly,David R. Rosseinsky Phys. Chem. Chem. Phys., 2001,3, 2086-2090
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Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
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Peiyuan Zeng,Xiaoxiao Wang,Ming Ye,Qiuyang Ma,Jianwen Li,Wanwan Wang,Baoyou Geng,Zhen Fang RSC Adv., 2016,6, 23074-23084
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Yaling Zhang,Chunhui Dai,Shiwei Zhou,Bin Liu Chem. Commun., 2018,54, 10092-10095
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